1-(4-fluoro-phenyl)-3-isopropyl-4-oxo-5-phenyl-3,4,5,6-tetrahydro-3,5-diaza-benzo[e]azulene-2-carbaldehyde | 889878-63-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 1-(4-fluoro-phenyl)-3-isopropyl-4-oxo-5-phenyl-3,4,5,6-tetrahydro-3,5-diaza-benzo[e]azulene-2-carbaldehyde
• 英文别名: 1-(4-fluorophenyl)-4-oxo-5-phenyl-3-propan-2-yl-6H-pyrrolo[2,3-d][2]benzazepine-2-carbaldehyde
• CAS: 889878-63-1
• 化学式: C₂₈H₂₃FN₂O₂
• 分子量: 438.501
• InChiKey: KDJJZWAJDRWCHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  33
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  42.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(4-fluoro-phenyl)-3-isopropyl-4-oxo-5-phenyl-3,4,5,6-tetrahydro-3,5-diaza-benzo[e]azulene-2-carbaldehyde 在 正丁基锂 、 lithium tri-t-butoxyaluminum hydride 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 7.5h， 生成 tert-butyl 2-((4R,6S)-6-(2-(1-(4-fluorophenyl)-3-isopropyl-4-oxo-5-phenyl-3,4,5,6-tetrahydrobenzo[c]pyrrolo[3,2-e]azepin-2-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
  参考文献：
  名称：

  Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors

  摘要：

  Using structure-based design, a novel series of conformationally restricted, pyrrole-based inhibitors of HMG-CoA reductase were discovered. Leading analogs demonstrated potent inhibition of cholesterol synthesis in both in vitro and in vivo models and may be useful for the treatment of hypercholesterolemia and related lipid disorders. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.097
• 作为产物：
  描述：

  3-(2-bromomethyl-phenyl)-4-(4-fluoro-phenyl)-1-isopropyl-1H-pyrrole-2-carboxylic acid phenylamide 在 sodium hydride 、 三氯氧磷 作用下， 以 四氢呋喃 、 1,2-二氯乙烷 为溶剂， 反应 21.0h， 生成 1-(4-fluoro-phenyl)-3-isopropyl-4-oxo-5-phenyl-3,4,5,6-tetrahydro-3,5-diaza-benzo[e]azulene-2-carbaldehyde
  参考文献：
  名称：

  Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors

  摘要：

  Using structure-based design, a novel series of conformationally restricted, pyrrole-based inhibitors of HMG-CoA reductase were discovered. Leading analogs demonstrated potent inhibition of cholesterol synthesis in both in vitro and in vivo models and may be useful for the treatment of hypercholesterolemia and related lipid disorders. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.097

文献信息

• WO2006/59210
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] FUSED BICYCLIC PYRROLS AS HMG-COA REDUCTASE INHIBITORS<br/>[FR] PYRROLS BICYCLIQUES FUSIONNES COMME INHIBITEURS DE LA REDUCTASE AS HMG-COA
  申请人：WARNER LAMBERT CO

  公开号：WO2006059210A2

  公开（公告）日：2006-06-08

  [EN] HMGCo-A reductase inhibitor compounds useful as hypocholesterolemic and hypolipidenuc compounds are provided. Also provided are pharmaceutical compositions of the compounds. Methods of making and methods of using the compounds are also provided.
  [FR] Composés de l'inhibiteur de la réductase HMGCo-A utilisés comme composés hypocholestérolémiques et hypolipidémiques. Compositions pharmaceutiques de ces composés, leurs procédés de préparation et d'utilisation.